GAMESS-2020Jun30
Webpagehttps://www.msg.chem.iastate.edu/gamess/index.html

VersionJune 30, 2020 (2020 R1)

Build EnvironmentIntel Parallel Studio XE 2019 update 5cmake 3.16.3

Files Required
gamess-current.tar.gz (version Jun 30, 2020)
gmsnbo.i8.a (NBO7.0)
rungms_rccs (please check installed rungms script)
exam43.patch--- tests/standard/exam43.inp.orig

2018-03-13 11:58:15.322187865 +0900+++ tests/standard/exam43.inp 2018-03-13 11:58:32.049289234 +0900@@ -48,7 +48,7 @@! geometry in $DATA, although this is not necessary.
!
$contrl scftyp=rhf runtyp=g3mp2 $end
- $system timlim=2 mwords=2 memddi=5 $end
+ $system timlim=2 mwords=10 memddi=5 $end
$scf

dirscf=.true. $end

$data
Methane...G3(MP2,CCSD(T))

pbs_remsh#!/bin/sh
host="$1"
shift/usr/bin/ssh -n "$host" env PBS_JOBID="$PBS_JOBID" pbs_attach $*Build Procedure#!/bin/sh
VERSION=2020Jun30
DIRNAME=gamess${VERSION}
INSTDIR=/local/apl/lx/${DIRNAME}# files and patches
MYROOT="/home/users/${USER}/Software/GAMESS/gamess${VERSION}"GAMESS_TARBALL="${MYROOT}/gamess-current.tar.gz"
GAMESS_NBOI8A="${MYROOT}/gmsnbo.i8.a"
PATCH_EXAM43="${MYROOT}/exam43.patch"
RUNGMS_RCCS="${MYROOT}/rungms_rccs"
PBS_REMSH="${MYROOT}/pbs_remsh"
PARALLEL=12#----------------------------------------------------------------------------umask 0022
export LANG=C
export LC_ALL=C

module purge
module load cmake/3.16.3
module load intel_parallelstudio/2019update5
IFORTVER=19
cd ${INSTDIR}if [ -d gamess ]; then
mv gamess gamess-erase
rm -rf gamess-erase &fitar zxf ${GAMESS_TARBALL}
mv ${INSTDIR}/gamess/* .
rm -rf ${INSTDIR}/gamess # remove a dot file and a dot directorysed -i -e 's/MAXCPUS=32/MAXCPUS=80/' ddi/compddi
sed -i -e "s/GMS_OPENMP='false'/GMS_OPENMP='true'/" config
sed -i -e "s/ext=log/ext=gamess/" tests/standard/checktst
for f in comp compall config lked gms-files.csh runall ddi/compddi; dosed -i -e "1s/.*/#\!\/bin\/csh -f/" compdone
patch -p0 < ${PATCH_EXAM43}
cp ${PBS_REMSH} .
expect << EXPECT
spawn csh -f ./config
expect "After the new window is open"
send "\r"expect "please enter your target machine name:"
send "linux64\r"
expect "GAMESS directory?"
send "${INSTDIR}\r"
expect "GAMESS build directory?"
send "${INSTDIR}\r"
expect "Version?"
send "\r"expect "Please enter your choice of FORTRAN:"
send "ifort\r"
expect "Version?"
send "${IFORTVER}\r"
expect "hit <return> to continue to the math library setup."
send "\r"expect "Enter your choice of 'mkl' or 'atlas' or 'acml' or 'libflame' or 'openblas' or 'pgiblas' or 'armpl' or 'none':"send "mkl\r"
expect "MKL pathname?"
send "${MKLROOT}\r"
expect "MKL version (or 'proceed')?"send "proceed\r"
expect "please hit <return> to compile the GAMESS source code activator "send "\r"expect "please hit <return> to set up your network for Linux clusters."
send "\r"expect "communication library ('serial','sockets' or 'mpi' or 'mixed')?"send "sockets\r"
expect "Optional: Build LibXC interface? (yes/no): "send "yes\r"
expect "And do not forget to run"send "\r"expect "Optional: Build Michigan State University CCT3 & CCSD3A methods?"
send "yes\r"
expect "Do you want to try LIBCCHEM"
send "no\r"
expect eof

EXPECT## remove fpe0
#sed -i -e "s/-fpe0//" install.info
cd ddi && csh -f compddi && mv -f ddikick.x ../ && cd # do libxc first (according to the installation guide)csh -f ./tools/libxc/download-libxc.csh
make -j ${PARALLEL} libxc
make modules
make -j ${PARALLEL}GAMESS_NBOI8A_ESC=`echo ${GAMESS_NBOI8A} | sed -e 's/\//\\\\\//g'`sed -i -e "s/NBO=false/NBO=true/" lked
sed -i -e "s/NBOLIB=.*/NBOLIB=${GAMESS_NBOI8A_ESC}/" lked
sed -i -e "s/LDOPTS='-i8'/LDOPTS='-static-intel -i8'/" lked
# retry linking; first try above would failcsh -f ./lked
mv rungms rungms.orig
cp ${RUNGMS_RCCS} ./rungmschmod -R o-rwx source object libcchemchmod -R o-rwx ddi/src ddi/server ddi/oldddi ddi/kickoff
find . -name "src" | xargs chmod -R o-rwx# ---- test
cd tests/standard
export OMP_NUM_THREADS=8../runtest ${INSTDIR}/rungms 00 1./checktst
export OMP_NUM_THREADS=2../runtest ${INSTDIR}/rungms 00 8./checktst
cd ../../
ipcrm -aNotes
Optional libxc is enabled in this build. Simple energy calculation test (not included in standard test) could run atleast.
Intel 18 and Intel 19 builds of this GAMESS version can pass the standard tests.
Computational performance might of intel 18/19 build seems to be slightly better than intel 17 one (at least insimple RHF calculation benchmark).
"sockets" type communication is employed for DDI as the pervious versions to avoid slow down caused by OmniPath software.
We didn't try libcchem, since we couldn't find well-maintened document for libcchem build...